5-bromo-2-[methyl-(3-methylcyclohexyl)amino]benzoic acid

C15H20BrNO2 — CID 114895667

IUPAC5-bromo-2-[methyl-(3-methylcyclohexyl)amino]benzoic acid
SMILESCC1CCCC(N(C)c2ccc(Br)cc2C(=O)O)C1
InChIInChI=1S/C15H20BrNO2/c1-10-4-3-5-12(8-10)17(2)14-7-6-11(16)9-13(14)15(18)19/h6-7,9-10,12H,3-5,8H2,1-2H3,(H,18,19)
InChIKeyXPABGJITJGILBQ-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.16
Rot. Bonds3

About 5-bromo-2-[methyl-(3-methylcyclohexyl)amino]benzoic acid

5-bromo-2-[methyl-(3-methylcyclohexyl)amino]benzoic acid (PubChem CID 114895667) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 5-bromo-2-[methyl-(3-methylcyclohexyl)amino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[methyl-(3-methylcyclohexyl)amino]benzoic acid
PubChem CID114895667
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name5-bromo-2-[methyl-(3-methylcyclohexyl)amino]benzoic acid
SMILESCC1CCCC(N(C)c2ccc(Br)cc2C(=O)O)C1
InChIInChI=1S/C15H20BrNO2/c1-10-4-3-5-12(8-10)17(2)14-7-6-11(16)9-13(14)15(18)19/h6-7,9-10,12H,3-5,8H2,1-2H3,(H,18,19)
InChIKeyXPABGJITJGILBQ-UHFFFAOYSA-N
XLogP4.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-N'-hydroxy-2-[methyl-(3-methylcyclohexyl)amino]benzenecarboximidamide
CID 114892468
2,3-difluoro-4-[methyl-(3-methylcyclohexyl)amino]benzoic acid
CID 107935646
1-[5-bromo-2-[methyl-(3-methylcyclohexyl)amino]phenyl]ethanol
CID 82969824
6-methyl-4-[methyl-(3-methylcyclohexyl)amino]pyridine-3-carboxylic acid
CID 81233162
5-bromo-N,2-dimethyl-N-(3-methylcyclohexyl)benzamide
CID 65309384
4-[methyl-(3-methylcyclohexyl)amino]benzoic acid
CID 61446292
4-bromo-2-[1-(ethylamino)ethyl]-N-methyl-N-(3-methylcyclohexyl)aniline
CID 82954617
2-chloro-6-[methyl-(3-methylcyclohexyl)amino]benzoic acid
CID 61446336
5-chloro-2-[methyl-(3-methylcyclohexyl)amino]benzenecarbothioamide
CID 63520647
2-[cyclopentyl(methyl)amino]-5-nitrobenzoic acid
CID 43213288
5-bromo-2-[methyl(propan-2-yl)amino]benzoic acid
CID 114895602
5-fluoro-2-[methyl-(3-methylcyclohexyl)amino]benzenecarboximidamide
CID 63669170

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[methyl-(3-methylcyclohexyl)amino]benzoic acid?
The IUPAC name of 5-bromo-2-[methyl-(3-methylcyclohexyl)amino]benzoic acid (CID 114895667) is 5-bromo-2-[methyl-(3-methylcyclohexyl)amino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[methyl-(3-methylcyclohexyl)amino]benzoic acid?
The canonical SMILES for 5-bromo-2-[methyl-(3-methylcyclohexyl)amino]benzoic acid is CC1CCCC(N(C)c2ccc(Br)cc2C(=O)O)C1.
What is the InChIKey of 5-bromo-2-[methyl-(3-methylcyclohexyl)amino]benzoic acid?
The InChIKey is XPABGJITJGILBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-10-4-3-5-12(8-10)17(2)14-7-6-11(16)9-13(14)15(18)19/h6-7,9-10,12H,3-5,8H2,1-2H3,(H,18,19).
What are the key properties of 5-bromo-2-[methyl-(3-methylcyclohexyl)amino]benzoic acid?
5-bromo-2-[methyl-(3-methylcyclohexyl)amino]benzoic acid has a molecular weight of 326.23 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[methyl-(3-methylcyclohexyl)amino]benzoic acid is sourced from PubChem (CID 114895667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).